3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one

C17H17N5O3S — CID 45270933

IUPAC3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(CC3(CO)CC3CO)c2nc2[nH]c(-c3cccs3)cn12
InChIInChI=1S/C17H17N5O3S/c23-6-10-4-17(10,8-24)7-21-9-18-13-14(21)20-16-19-11(5-22(16)15(13)25)12-2-1-3-26-12/h1-3,5,9-10,23-24H,4,6-8H2,(H,19,20)
InChIKeyYQRUHEZLXFKAMQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.09
Rot. Bonds5

About 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one

3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 45270933) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
PubChem CID45270933
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2ncn(CC3(CO)CC3CO)c2nc2[nH]c(-c3cccs3)cn12
InChIInChI=1S/C17H17N5O3S/c23-6-10-4-17(10,8-24)7-21-9-18-13-14(21)20-16-19-11(5-22(16)15(13)25)12-2-1-3-26-12/h1-3,5,9-10,23-24H,4,6-8H2,(H,19,20)
InChIKeyYQRUHEZLXFKAMQ-UHFFFAOYSA-N
XLogP1.09
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one (CID 45270933) is 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one is O=c1c2ncn(CC3(CO)CC3CO)c2nc2[nH]c(-c3cccs3)cn12.
What is the InChIKey of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is YQRUHEZLXFKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c23-6-10-4-17(10,8-24)7-21-9-18-13-14(21)20-16-19-11(5-22(16)15(13)25)12-2-1-3-26-12/h1-3,5,9-10,23-24H,4,6-8H2,(H,19,20).
What are the key properties of 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one?
3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 371.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 45270933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).